Cs3SbH

Alexandria ALEX

Alex-ID: agm007407239 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cs3SbH

Alex-ID

agm007407239

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

903.16

Å³

晶胞参数 a

11.3361

晶胞参数 b

6.6458

晶胞参数 c

12.4731

α 角

90.00

β 角

106.03

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs3SbH

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0357

eV/atom

形成能

-0.2977

eV/atom

校正后总能量

-45.6801

原始总能量

-45.6801

电子结构

间接带隙

0.7962

直接带隙

0.7962

费米能级态密度

-0.6601

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_4935_spg14

分解产物

Cs2Sb CsH

计算时间

2025-01-14 18:32:03

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007407239).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007407239
data_agm007407239
_cell_length_a     11.33612
_cell_length_b     6.64576
_cell_length_c     12.47313
_cell_angle_alpha  90.00000
_cell_angle_beta   106.02736
_cell_angle_gamma  90.00000
_cell_volume       903.16380
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.87076 0.89045 0.57731 1.00000
  Cs2 Cs 0.12924 0.10955 0.42269 1.00000
  Cs3 Cs 0.62924 0.39045 0.42269 1.00000
  Cs4 Cs 0.37076 0.60955 0.57731 1.00000
  Cs5 Cs 0.08369 0.45401 0.71982 1.00000
  Cs6 Cs 0.91631 0.54599 0.28018 1.00000
  Cs7 Cs 0.41631 0.95401 0.28018 1.00000
  Cs8 Cs 0.58369 0.04599 0.71982 1.00000
  Cs9 Cs 0.31645 0.00372 0.94675 1.00000
  Cs10 Cs 0.68355 0.99628 0.05325 1.00000
  Cs11 Cs 0.18355 0.50372 0.05325 1.00000
  Cs12 Cs 0.81645 0.49628 0.94675 1.00000
  Sb1 Sb 0.96116 0.99120 0.87714 1.00000
  Sb2 Sb 0.03884 0.00880 0.12286 1.00000
  Sb3 Sb 0.53884 0.49120 0.12286 1.00000
  Sb4 Sb 0.46116 0.50880 0.87714 1.00000
  H1 H 0.09730 0.70491 0.50761 1.00000
  H2 H 0.90270 0.29509 0.49239 1.00000
  H3 H 0.40270 0.20491 0.49239 1.00000
  H4 H 0.59730 0.79509 0.50761 1.00000

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